GENERAL INFO

Title: /homoconjugation CS-17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275163
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C10H9O
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -461.383315088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3758 1.8146 -4.6369 8.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7587 -68.8777 -76.4248 4.4505 -11.9594 1.0921

JOB |

Energies

Energy Value Units
SCF Done: -461.383315088 Eh
Zero-point correction 0.159142 Eh
Thermal correction to Energy 0.167618 Eh
Thermal correction to Enthalpy 0.168562 Eh
Thermal correction to Gibbs Free Energy 0.126119 Eh
Sum of electronic and zero-point Energies -461.224173 Eh
Sum of electronic and thermal Energies -461.215697 Eh
Sum of electronic and thermal Enthalpies -461.214753 Eh
Sum of electronic and thermal Free Energies -461.257196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3758 1.8146 -4.6369 8.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7587 -68.8776 -76.4248 4.4505 -11.9594 1.0921

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